N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 704514
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H21N3O3/c1-10-8-13(16(21)18-11(10)2)17(22)20(3)9-14-12-6-4-5-7-15(12)23-19-14/h8H,4-7,9H2,1-3H3,(H,18,21)
• InChIKey: KRCCMVJIYHHMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0767844
• LogD (pH = 7.4): 1.0766907
• Log P: 1.0767868
• 摩尔折射率: 88.8824 cm^3
• 极化性: 32.446262 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.21
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3